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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 22-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\NH3\NH3_ALF_II_freq.chk --------------------------------------------- # freq hf/6-31g(d,p) nosymm geom=connectivity --------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- NH3 freq -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.41616 -0.3443 0.00006 H -0.05255 -1.27656 -0.00007 H -0.05254 0.12194 0.80735 H -0.05252 0.12185 -0.80734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.416159 -0.344297 0.000061 2 1 0 -0.052553 -1.276557 -0.000072 3 1 0 -0.052536 0.121941 0.807351 4 1 0 -0.052522 0.121851 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000659 0.000000 3 H 1.000658 1.614846 0.000000 4 H 1.000711 1.614691 1.614691 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.6873014 307.6241674 192.3204106 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883633843 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=949573. SCF Done: E(RHF) = -56.1955445443 A.U. after 10 cycles Convg = 0.2452D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=928787. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 4.17D-15 3.33D-08 XBig12= 1.75D+00 6.80D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.17D-15 3.33D-08 XBig12= 6.41D-02 1.52D-01. 3 vectors produced by pass 2 Test12= 4.17D-15 3.33D-08 XBig12= 6.82D-03 3.94D-02. 3 vectors produced by pass 3 Test12= 4.17D-15 3.33D-08 XBig12= 3.63D-04 7.63D-03. 3 vectors produced by pass 4 Test12= 4.17D-15 3.33D-08 XBig12= 5.50D-06 1.29D-03. 3 vectors produced by pass 5 Test12= 4.17D-15 3.33D-08 XBig12= 4.60D-08 6.58D-05. 3 vectors produced by pass 6 Test12= 4.17D-15 3.33D-08 XBig12= 1.24D-10 3.92D-06. 3 vectors produced by pass 7 Test12= 4.17D-15 3.33D-08 XBig12= 6.82D-13 3.49D-07. Inverted reduced A of dimension 24 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=928871. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 3.22D-02 8.09D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 2.15D-03 2.43D-02. 9 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 8.64D-05 4.87D-03. 9 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.40D-06 4.78D-04. 9 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 4.79D-09 2.65D-05. 9 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 1.85D-11 1.43D-06. 4 vectors produced by pass 6 Test12= 8.33D-16 6.67D-09 XBig12= 5.65D-14 8.89D-08. Inverted reduced A of dimension 58 with in-core refinement. Isotropic polarizability for W= 0.000000 7.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 Alpha virt. eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 Alpha virt. eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 Alpha virt. eigenvalues -- 1.69630 1.69638 2.16847 2.40032 2.55625 Alpha virt. eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 Alpha virt. eigenvalues -- 3.33766 3.63844 3.83422 3.83423 4.33650 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358078 0.358078 0.358070 2 H 0.358078 0.435674 -0.028904 -0.028922 3 H 0.358078 -0.028904 0.435673 -0.028922 4 H 0.358070 -0.028922 -0.028922 0.435726 Mulliken atomic charges: 1 1 N -0.792196 2 H 0.264074 3 H 0.264074 4 H 0.264048 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.486053 2 H 0.162034 3 H 0.162034 4 H 0.161985 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 34.2637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8385 Y= 0.0001 Z= -0.0002 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9506 YY= -6.0274 ZZ= -6.0278 XY= -0.6329 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6153 YY= 1.3079 ZZ= 1.3075 XY= -0.6329 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3331 YYY= 5.3471 ZZZ= -0.0008 XYY= 2.9839 XXY= 3.4258 XXZ= -0.0004 XZZ= 2.7661 YZZ= 2.9536 YYZ= -0.0006 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.8221 YYYY= -12.2218 ZZZZ= -9.1450 XXXY= -3.5576 XXXZ= 0.0006 YYYX= -2.9872 YYYZ= 0.0007 ZZZX= 0.0004 ZZZY= 0.0004 XXYY= -5.5010 XXZZ= -4.3215 YYZZ= -4.3674 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.8971 N-N= 1.208836338429D+01 E-N=-1.559889584213D+02 KE= 5.610845460982D+01 Exact polarizability: 5.504 0.000 9.189 -0.001 0.000 9.189 Approx polarizability: 4.577 0.000 7.389 0.000 0.000 7.389 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -52.9939 -51.3795 -49.1847 -0.0016 0.0013 0.0014 Low frequencies --- 1141.4485 1810.4326 1810.6379 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 1141.4484 1810.4326 1810.6379 Red. masses -- 1.1819 1.0671 1.0671 Frc consts -- 0.9073 2.0608 2.0612 IR Inten -- 217.2123 20.7293 20.7230 Raman Activ -- 8.7573 9.9383 9.9425 Depolar (P) -- 0.1327 0.7500 0.7500 Depolar (U) -- 0.2344 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.03 -0.06 0.00 0.06 0.03 2 1 -0.54 -0.20 0.00 0.12 0.07 0.66 0.21 0.12 -0.38 3 1 -0.54 0.10 0.18 0.12 -0.61 0.27 -0.21 -0.27 0.29 4 1 -0.54 0.10 -0.18 -0.24 0.07 -0.12 0.00 -0.66 -0.38 4 5 6 A A A Frequencies -- 3706.6579 3843.8303 3844.3616 Red. masses -- 1.0258 1.0910 1.0910 Frc consts -- 8.3040 9.4974 9.5002 IR Inten -- 0.1501 0.7528 0.7614 Raman Activ -- 118.2018 55.8959 55.8636 Depolar (P) -- 0.0710 0.7500 0.7500 Depolar (U) -- 0.1326 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.04 0.07 0.00 0.07 0.04 2 1 0.17 -0.55 0.00 -0.15 0.38 0.02 0.25 -0.66 0.01 3 1 0.17 0.27 0.48 -0.14 -0.20 -0.32 -0.25 -0.32 -0.58 4 1 0.17 0.28 -0.48 0.29 0.38 -0.66 0.00 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.86550 5.86671 9.38403 X 0.00001 -0.00011 1.00000 Y 0.86582 -0.50035 -0.00006 Z 0.50035 0.86582 0.00009 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.76664 14.76361 9.22991 Rotational constants (GHZ): 307.68730 307.62417 192.32041 Zero-point vibrational energy 96642.5 (Joules/Mol) 23.09812 (Kcal/Mol) Vibrational temperatures: 1642.29 2604.81 2605.10 5333.05 5530.41 (Kelvin) 5531.17 Zero-point correction= 0.036809 (Hartree/Particle) Thermal correction to Energy= 0.039666 Thermal correction to Enthalpy= 0.040610 Thermal correction to Gibbs Free Energy= 0.017783 Sum of electronic and zero-point Energies= -56.158735 Sum of electronic and thermal Energies= -56.155879 Sum of electronic and thermal Enthalpies= -56.154935 Sum of electronic and thermal Free Energies= -56.177762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.891 6.257 48.043 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.543 Vibrational 23.113 0.295 0.059 Q Log10(Q) Ln(Q) Total Bot 0.661335D-08 -8.179578 -18.834175 Total V=0 0.564208D+09 8.751440 20.150934 Vib (Bot) 0.117730D-16 -16.929115 -38.980727 Vib (V=0) 0.100439D+01 0.001903 0.004383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.203419D+03 2.308391 5.315267 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000156646 0.000038395 -0.000067717 2 1 0.000062201 -0.000189592 0.000024872 3 1 0.000062479 0.000073606 0.000177082 4 1 0.000031966 0.000077590 -0.000134237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189592 RMS 0.000106760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.24718 Y1 -0.00002 0.74746 Z1 0.00005 0.00015 0.74728 X2 -0.08239 0.19442 0.00001 0.07794 Y2 0.13268 -0.42483 -0.00005 -0.15471 0.46132 Z2 0.00001 -0.00005 -0.07347 -0.00002 0.00004 X3 -0.08239 -0.09722 -0.16837 0.00222 0.01101 Y3 -0.06635 -0.16135 -0.15217 -0.01986 -0.01824 Z3 -0.11491 -0.15217 -0.33694 -0.00125 0.00347 X4 -0.08239 -0.09717 0.16831 0.00223 0.01102 Y4 -0.06631 -0.16128 0.15206 -0.01985 -0.01826 Z4 0.11485 0.15206 -0.33687 0.00126 -0.00346 Z2 X3 Y3 Z3 X4 Z2 0.06919 X3 0.01657 0.07795 Y3 -0.03877 0.07737 0.16726 Z3 0.00214 0.13398 0.16982 0.36326 X4 -0.01656 0.00223 0.00883 -0.01782 0.07794 Y4 0.03878 0.00883 0.01233 -0.02112 0.07732 Z4 0.00213 0.01782 0.02112 -0.02845 -0.13393 Y4 Z4 Y4 0.16721 Z4 -0.16972 0.36319 ITU= 0 Eigenvalues --- 0.10881 0.15796 0.15798 0.62733 1.00640 Eigenvalues --- 1.00678 Angle between quadratic step and forces= 30.59 degrees. Linear search not attempted -- first point. TrRot= -0.000006 0.000016 -0.000027 -0.000004 -0.000013 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.78643 -0.00016 0.00000 -0.00003 -0.00004 -0.78646 Y1 -0.65063 0.00004 0.00000 0.00004 0.00006 -0.65056 Z1 0.00012 -0.00007 0.00000 -0.00007 -0.00011 0.00000 X2 -0.09931 0.00006 0.00000 0.00005 0.00003 -0.09928 Y2 -2.41234 -0.00019 0.00000 -0.00034 -0.00033 -2.41267 Z2 -0.00014 0.00002 0.00000 0.00016 0.00014 0.00000 X3 -0.09928 0.00006 0.00000 0.00005 0.00003 -0.09925 Y3 0.23044 0.00007 0.00000 0.00003 0.00005 0.23048 Z3 1.52567 0.00018 0.00000 0.00038 0.00035 1.52602 X4 -0.09925 0.00003 0.00000 -0.00004 -0.00002 -0.09927 Y4 0.23027 0.00008 0.00000 0.00020 0.00022 0.23048 Z4 -1.52565 -0.00013 0.00000 -0.00035 -0.00037 -1.52603 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.084601D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RHF|6-31G(d,p)|H3N1|ALF10|22-Feb-2013|0||# freq hf/6-31g(d,p) nosymm geom=connectivity||NH3 freq||0,1|N,-0.416159,-0. 344297,0.000061|H,-0.052553,-1.276557,-0.000072|H,-0.052536,0.121941,0 .807351|H,-0.052522,0.121851,-0.80734||Version=EM64W-G09RevC.01|HF=-56 .1955445|RMSD=2.452e-009|RMSF=1.068e-004|ZeroPoint=0.0368092|Thermal=0 .0396656|Dipole=0.7233373,0.0000308,-0.0000693|DipoleDeriv=-0.7099884, 0.0000194,-0.0000271,0.0000058,-0.3741083,-0.0000401,-0.0000029,-0.000 0401,-0.3740628,0.2366754,0.1764302,-0.0000117,0.0824607,0.0709362,0.0 000148,0.0000019,-0.0000171,0.1784906,0.2366708,-0.0882069,-0.1528008, -0.0412341,0.1516034,-0.0465855,-0.0714145,-0.0465546,0.0978287,0.2366 422,-0.0882427,0.1528396,-0.0412324,0.1515687,0.0466107,0.0714154,0.04 66117,0.0977435|Polar=5.5037057,0.0003604,9.1889571,-0.0005535,0.00017 ,9.188755|PolarDeriv=-4.8350135,-0.0005129,-4.6914573,0.0008164,-0.000 3158,-4.6911804,-0.000045,-4.0748837,3.6335972,0.000039,0.0010623,-3.6 348918,0.0000071,0.000039,0.0002572,-4.0750158,-3.6353583,0.0023887,1. 611527,-2.4538678,2.5089213,-0.0001858,0.0002469,0.6187105,-0.2898874, 1.7973877,-7.6131748,-0.0000378,-0.0006665,-0.0811312,-0.0000482,0.000 1147,-0.0006342,0.9190521,-1.3428364,-0.0006023,1.6116202,1.2271163,1. 0914821,2.1250573,0.8186228,2.0362027,0.145006,1.1387036,1.9899473,0.3 80445,2.2123401,1.8581621,0.2510565,0.3803025,1.1197026,1.5778479,2.48 90439,5.5430553,1.6118663,1.2272645,1.091054,-2.1256879,-0.8185539,2.0 362672,0.1449264,1.1387925,1.9896302,-0.3804461,-2.2127358,1.857861,-0 .2510154,-0.3804561,-1.1193257,1.5781159,2.4891508,-5.5448417|HyperPol ar=4.0167766,0.0005916,15.3174306,-22.1033971,-0.0004628,0.000644,-0.0 021093,15.317219,22.1074715,-0.0063697|PG=C01 [X(H3N1)]|NImag=0||0.247 17570,-0.00002404,0.74745514,0.00005379,0.00015402,0.74728015,-0.08238 877,0.19441555,0.00000976,0.07794352,0.13268183,-0.42482587,-0.0000497 9,-0.15471140,0.46132493,0.00000805,-0.00005076,-0.07346711,-0.0000152 0,0.00003995,0.06919390,-0.08239484,-0.09721979,-0.16837024,0.00221886 ,0.01101398,0.01656780,0.07794929,-0.06635143,-0.16134752,-0.15216554, -0.01985591,-0.01824097,-0.03877285,0.07737276,0.16725862,-0.11490810, -0.15216521,-0.33694105,-0.00125441,0.00347320,0.00213911,0.13398335,0 .16981530,0.36325606,-0.08239209,-0.09717172,0.16830670,0.00222639,0.0 1101558,-0.01656064,0.00222669,0.00883458,-0.01782084,0.07793901,-0.06 630637,-0.16128176,0.15206131,-0.01984825,-0.01825809,0.03878365,0.008 83306,0.01232987,-0.02112329,0.07732156,0.16720999,0.11484627,0.152061 94,-0.33687198,0.00125985,-0.00346336,0.00213410,0.01781910,0.02112308 ,-0.02845411,-0.13392521,-0.16972166,0.36319199||0.00015665,-0.0000384 0,0.00006772,-0.00006220,0.00018959,-0.00002487,-0.00006248,-0.0000736 1,-0.00017708,-0.00003197,-0.00007759,0.00013424|||@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 11:59:00 2013.